1-methyl-1-(2-methylpropyl)-2,3-di(propan-2-yl)guanidine

C12H27N3 — CID 101405084

IUPAC1-methyl-1-(2-methylpropyl)-2,3-di(propan-2-yl)guanidine
SMILESCC(C)CN(C)/C(=N\C(C)C)NC(C)C
InChIInChI=1S/C12H27N3/c1-9(2)8-15(7)12(13-10(3)4)14-11(5)6/h9-11H,8H2,1-7H3,(H,13,14)
InChIKeyZBNPASJPGPIQPA-UHFFFAOYSA-N
MW213.37 g/mol
LogP2.34
Rot. Bonds4

About 1-methyl-1-(2-methylpropyl)-2,3-di(propan-2-yl)guanidine

1-methyl-1-(2-methylpropyl)-2,3-di(propan-2-yl)guanidine (PubChem CID 101405084) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is 1-methyl-1-(2-methylpropyl)-2,3-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name1-methyl-1-(2-methylpropyl)-2,3-di(propan-2-yl)guanidine
PubChem CID101405084
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC Name1-methyl-1-(2-methylpropyl)-2,3-di(propan-2-yl)guanidine
SMILESCC(C)CN(C)/C(=N\C(C)C)NC(C)C
InChIInChI=1S/C12H27N3/c1-9(2)8-15(7)12(13-10(3)4)14-11(5)6/h9-11H,8H2,1-7H3,(H,13,14)
InChIKeyZBNPASJPGPIQPA-UHFFFAOYSA-N
XLogP2.34
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(2-methylpropyl)-2,3-di(propan-2-yl)guanidine?
The IUPAC name of 1-methyl-1-(2-methylpropyl)-2,3-di(propan-2-yl)guanidine (CID 101405084) is 1-methyl-1-(2-methylpropyl)-2,3-di(propan-2-yl)guanidine.
What is the SMILES notation for 1-methyl-1-(2-methylpropyl)-2,3-di(propan-2-yl)guanidine?
The canonical SMILES for 1-methyl-1-(2-methylpropyl)-2,3-di(propan-2-yl)guanidine is CC(C)CN(C)/C(=N\C(C)C)NC(C)C.
What is the InChIKey of 1-methyl-1-(2-methylpropyl)-2,3-di(propan-2-yl)guanidine?
The InChIKey is ZBNPASJPGPIQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3/c1-9(2)8-15(7)12(13-10(3)4)14-11(5)6/h9-11H,8H2,1-7H3,(H,13,14).
What are the key properties of 1-methyl-1-(2-methylpropyl)-2,3-di(propan-2-yl)guanidine?
1-methyl-1-(2-methylpropyl)-2,3-di(propan-2-yl)guanidine has a molecular weight of 213.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-methylpropyl)-2,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 101405084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).